2-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)ethan-1-ol

• ChemBase ID: 664594
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1C(CCO)CCC1
• Canonical SMILES: OCCC1CCCN1Cc1c[nH]nc1c1ccc(cc1)OC
• InChI: InChI=1S/C17H23N3O2/c1-22-16-6-4-13(5-7-16)17-14(11-18-19-17)12-20-9-2-3-15(20)8-10-21/h4-7,11,15,21H,2-3,8-10,12H2,1H3,(H,18,19)
• InChIKey: RVXOKPCGVGMGRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)ethanol
• Synonyms: 2-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.510409
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3712066
• LogD (pH = 7.4): 0.09997454
• Log P: 1.9296533
• Molar Refractivity: 87.8844 cm^3
• Polarizability: 34.91553 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.33
• LOG S: -1.53
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6